HMDB0001453 RDKit 3D Thiocyanate 3 2 0 0 0 0 0 0 0 0999 V2000 -1.3621 -0.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -0.4899 0.0000 S 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 2 3 1 0 M CHG 1 3 -1 M END